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Impact of Ni(II) coordinatively unsaturated sites and coordinated water molecules on SO2 adsorption by a MOF with octanuclear metal clusters.
- Source :
- Journal of Materials Chemistry A; 5/7/2024, Vol. 12 Issue 17, p10157-10165, 9p
- Publication Year :
- 2024
-
Abstract
- A Ni-based pyrazolate MOF (NiBDP) is studied for SO<subscript>2</subscript> adsorption under static conditions, demonstrating a high SO<subscript>2</subscript> uptake of 8.48 mmol g<superscript>-1</superscript> at 298 K and 1 bar while maintaining a high chemical stability. The influence of Ni(II) coordinatively unsaturated metal sites and coordinated water on the SO<subscript>2</subscript> adsorption performance of this MOF is investigated by using a combination of experimental techniques, including FTIR and in situ DRIFTS measurements, along with Density Functional Theory calculations. The porefilling of the SO<subscript>2</subscript> adsorbates within the material, at the molecular level, is further unravelled through grand Canonical Monte Carlo simulations employing a newly DFT-derived accurate set of force field parameters. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20507488
- Volume :
- 12
- Issue :
- 17
- Database :
- Complementary Index
- Journal :
- Journal of Materials Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- 177299927
- Full Text :
- https://doi.org/10.1039/d3ta07582f